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PUBCHEM-ZINC05820189

 MMsINC code: MMs03399217
Type: Neutral
Formula: C6H14O2
SMILES:   OC(O)CCCCC
InChI:   InChI=1/C6H14O2/c1-2-3-4-5-6(7)8/h6-8H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.6174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -1.14083  SlogP: 0.8774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861014  Sterimol/B1: 2.58183  Sterimol/B2: 2.91443  Sterimol/B3: 3.0228
  Sterimol/B4: 3.24071  Sterimol/L: 11.8773 
 
 Surface and Volume Properties
  Accessible surface: 331.384  Positive charged surface: 253.717  Negative charged surface: 77.6669  Volume: 132.75
  Hydrophobic surface: 207.862  Hydrophilic surface: 123.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.